bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one

C40H66MoN4O2 — CID 6849995

IUPACbis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)N=[Mo]=NC(C)(C)C
InChIInChI=1S/C32H48N2O2.2C4H9N.Mo/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;2*1-4(2,3)5;/h15-20,33-34H,13-14H2,1-12H3;2*1-3H3;
InChIKeyZCNHVYOAWONIHZ-UHFFFAOYSA-N
MW730.93 g/mol
LogP10.02
Rot. Bonds5

About bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one

bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 6849995) has the molecular formula C40H66MoN4O2 and a molecular weight of 730.93 g/mol. Its IUPAC name is bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namebis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID6849995
Molecular FormulaC40H66MoN4O2
Molecular Weight730.93 g/mol
Exact Mass732.42
IUPAC Namebis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)N=[Mo]=NC(C)(C)C
InChIInChI=1S/C32H48N2O2.2C4H9N.Mo/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;2*1-4(2,3)5;/h15-20,33-34H,13-14H2,1-12H3;2*1-3H3;
InChIKeyZCNHVYOAWONIHZ-UHFFFAOYSA-N
XLogP10.02
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

Cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 6824743
CID 6849996
CID 6849996
Copper;6-[[[2,2,5,5-tetramethyl-4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]hexan-3-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 6850182
Oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium
CID 6850197
bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate
CID 11491687

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one (CID 6849995) is bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)N=[Mo]=NC(C)(C)C.
What is the InChIKey of bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is ZCNHVYOAWONIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O2.2C4H9N.Mo/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;2*1-4(2,3)5;/h15-20,33-34H,13-14H2,1-12H3;2*1-3H3;.
What are the key properties of bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 730.93 g/mol, XLogP of 10.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylimino)molybdenum;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6849995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).